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Mg2CuSe2

Alexandria ALEX

Alex-ID: agm005506375 · 空间群: C2/c (#15)

基础信息

化学式
Mg2CuSe2
Alex-ID
agm005506375
元素数
3
位点数
10
空间群
C2/c (#15)
晶系
monoclinic
体积
203.99
ų
晶胞参数 a
7.0269
Å
晶胞参数 b
7.0269
Å
晶胞参数 c
7.3789
Å
α 角
61.72
°
β 角
61.72
°
γ 角
40.44
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2CuSe2
Mg
4.00 · 40.0%
Cu
2.00 · 20.0%
Se
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.4567
eV/atom
形成能
-0.5503
eV/atom
校正后总能量
-34.1642
eV
原始总能量
-34.1642
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.1583
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C2_1250_spg15

分解产物

Cu MgSe

计算时间

2023-03-20 07:09:06.231680

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005506375).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005506375
data_agm005506375
_cell_length_a     7.02686
_cell_length_b     7.02686
_cell_length_c     7.37886
_cell_angle_alpha  61.71629
_cell_angle_beta   61.71629
_cell_angle_gamma  40.44073
_cell_volume       203.99190
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.74946 0.49069 0.47309 1.00000
  Mg2 Mg 0.50931 0.25054 0.02691 1.00000
  Mg3 Mg 0.25054 0.50931 0.52691 1.00000
  Mg4 Mg 0.49069 0.74946 0.97309 1.00000
  Cu1 Cu 0.18293 0.81707 0.75000 1.00000
  Cu2 Cu 0.81707 0.18293 0.25000 1.00000
  Se1 Se 0.98243 0.73793 0.22250 1.00000
  Se2 Se 0.26207 0.01757 0.27750 1.00000
  Se3 Se 0.01757 0.26207 0.77750 1.00000
  Se4 Se 0.73793 0.98243 0.72250 1.00000
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